Flometoquin_CONF244_water

Title:	Flometoquin_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348777
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF244_water
F	6.659442	-1.282999	0.006338
F	7.145822	0.361895	1.310434
F	5.828285	-1.208748	1.976464
O	-1.850267	2.144064	0.140934
O	0.521221	-2.184553	-1.129883
O	-0.849505	3.814660	-0.735457
O	5.166740	0.303321	0.479435
O	-2.577910	2.902386	-1.853698
N	-4.637758	-0.907664	0.269589
C	-2.373949	-0.158030	-0.134563
C	-3.352311	-1.169627	-0.052736
C	-4.101159	1.426942	0.508469
C	-5.003949	0.319890	0.534369
C	-2.809264	1.150036	0.159671
C	-1.051350	-0.484079	-0.496556
C	-1.687823	-2.832795	-0.665760
C	-2.973112	-2.500241	-0.329519
C	-0.728830	-1.790180	-0.743132
C	-6.444250	0.527005	0.907025
C	-4.571308	2.813128	0.825211
C	-1.289840	-4.246573	-0.952034
C	-6.670000	0.403372	2.412808
C	1.640682	-1.528758	-0.695438
C	2.655879	-1.337165	-1.620675
C	1.799186	-1.126756	0.625420
C	-1.827541	2.962821	-0.918486
C	3.847462	-0.749689	-1.224920
C	2.984980	-0.528810	1.017908
C	3.995998	-0.349385	0.089906
C	-0.659060	4.805552	-1.753083
C	6.175644	-0.454553	0.933414
H	-0.302980	0.293573	-0.577133
H	-3.728887	-3.273132	-0.263083
H	-6.795369	1.499748	0.560340
H	-7.042746	-0.225439	0.392711
H	-5.214686	2.821047	1.703758
H	-3.750361	3.497264	1.029450
H	-5.150155	3.228878	-0.001667
H	-2.137839	-4.915760	-0.819398
H	-0.929371	-4.365429	-1.975111
H	-0.491169	-4.583600	-0.289518
H	-6.385021	-0.586070	2.770786
H	-6.092513	1.139243	2.973478
H	-7.722069	0.554452	2.654618
H	2.521102	-1.651821	-2.647109
H	1.013312	-1.277223	1.353524
H	4.637942	-0.588924	-1.945652
H	3.110187	-0.201315	2.041427
H	-0.401986	4.345161	-2.705789
H	0.169364	5.418952	-1.413139
H	-1.546252	5.426418	-1.867459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.334111
F2	C31	1.322867
F3	C31	1.333200
O4	C26	1.339123
O4	C14	1.381346
O5	C23	1.368211
O5	C18	1.366651
O6	C30	1.433073
O6	C26	1.309841
O7	C29	1.395849
O7	C31	1.341028
O8	C26	1.200553
N9	C13	1.308088
N9	C11	1.350886
C10	C11	1.409687
C10	C14	1.409649
C10	C15	1.409473
C11	C17	1.411005
C12	C20	1.497624
C12	C14	1.366503
C12	C13	1.428728
C13	C19	1.502077
C15	H32	1.082263
C15	C18	1.367742
C16	C21	1.496366
C16	C17	1.369532
C16	C18	1.418697
C17	H33	1.083037
C19	C22	1.527623
C19	H35	1.090362
C19	H34	1.090736
C20	H36	1.088964
C20	H37	1.087984
C20	H38	1.091622
C21	H40	1.091215
C21	H41	1.091050
C21	H39	1.088350
C22	H44	1.090021
C22	H42	1.090118
C22	H43	1.090572
C23	C25	1.389746
C23	C24	1.386866
C24	H45	1.082007
C24	C27	1.386225
C25	H46	1.081838
C25	C28	1.384808
C27	H47	1.081739
C27	C29	1.382416
C28	C29	1.384030
C28	H48	1.081906
C30	H49	1.088897
C30	H50	1.085407
C30	H51	1.088883

Solvation input


CPCM Dielectric	-0.03379851Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01182445	Eh
Nuclear Repulsion	3043.99431732	Eh
Electronic Energy	-4625.00614177	Eh
One Electron Energy	-8217.55055611	Eh
Two Electron Energy	3592.54441434	Eh
Potential Energy	-3155.77261655	Eh
Kinetic Energy	1574.76079210	Eh
Virial Ratio	2.00396951
Dispersion correction	-0.024334208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.53305	61.30558	-0.22747
y	7.96868	-6.73402	1.23465
z	-2.13877	2.25155	0.11278
μ [Debye]			3.20391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01182445	Eh
Final Single Point Energy	-1581.03615866
CPCM Dielectric	-0.03379851	Eh
Nuclear Repulsion	3043.99431732	Eh
Dispersion correction	-0.024334208	Eh

Report data

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